2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 663048
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C22H20N4O2/c1-25(2)22(27)17-12-19(24-18-9-5-4-8-16(17)18)15-13-23-26(14-15)20-10-6-7-11-21(20)28-3/h4-14H,1-3H3
• InChIKey: IHBQBIMROFOOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.390068
• LogD (pH = 7.4): 3.3901153
• Log P: 3.3901157
• 摩尔折射率: 108.4402 cm^3
• 极化性: 44.090023 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4